2-[1-(2-bromophenyl)ethylidene]propanedioic acid

C11H9BrO4 — CID 121220826

IUPAC2-[1-(2-bromophenyl)ethylidene]propanedioic acid
SMILESCC(=C(C(=O)O)C(=O)O)c1ccccc1Br
InChIInChI=1S/C11H9BrO4/c1-6(9(10(13)14)11(15)16)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyMJUGCEZGELUZDI-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.39
Rot. Bonds3

About 2-[1-(2-bromophenyl)ethylidene]propanedioic acid

2-[1-(2-bromophenyl)ethylidene]propanedioic acid (PubChem CID 121220826) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)ethylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)ethylidene]propanedioic acid
PubChem CID121220826
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name2-[1-(2-bromophenyl)ethylidene]propanedioic acid
SMILESCC(=C(C(=O)O)C(=O)O)c1ccccc1Br
InChIInChI=1S/C11H9BrO4/c1-6(9(10(13)14)11(15)16)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyMJUGCEZGELUZDI-UHFFFAOYSA-N
XLogP2.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-(1,1-dibromoprop-1-en-2-yl)benzene
CID 87377327
2-(2-bromophenyl)-2-oxoacetic acid
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CID 14715010
(2E,4E)-5-(2-bromophenyl)hexa-2,4-dienoic acid
CID 116822605
S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
CID 10071435
2-bromobenzamide;hydrochloride
CID 68911907
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-bromo-N-pyridin-1-ium-1-ylbenzamide
CID 125475373
1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896266
2-bromophenol;propan-2-one
CID 157131819
benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
CID 87850676
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)ethylidene]propanedioic acid?
The IUPAC name of 2-[1-(2-bromophenyl)ethylidene]propanedioic acid (CID 121220826) is 2-[1-(2-bromophenyl)ethylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(2-bromophenyl)ethylidene]propanedioic acid?
The canonical SMILES for 2-[1-(2-bromophenyl)ethylidene]propanedioic acid is CC(=C(C(=O)O)C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-[1-(2-bromophenyl)ethylidene]propanedioic acid?
The InChIKey is MJUGCEZGELUZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-6(9(10(13)14)11(15)16)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-(2-bromophenyl)ethylidene]propanedioic acid?
2-[1-(2-bromophenyl)ethylidene]propanedioic acid has a molecular weight of 285.09 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)ethylidene]propanedioic acid is sourced from PubChem (CID 121220826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).